(3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol

C20H23N3OS — CID 50955400

IUPAC(3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol
SMILESCc1ccsc1[C@@H]1CCN(Cc2cccn2-c2cccnc2)C[C@H]1O
InChIInChI=1S/C20H23N3OS/c1-15-7-11-25-20(15)18-6-10-22(14-19(18)24)13-17-5-3-9-23(17)16-4-2-8-21-12-16/h2-5,7-9,11-12,18-19,24H,6,10,13-14H2,1H3/t18-,19-/m1/s1
InChIKeyRNXLZPBGLUXCKI-RTBURBONSA-N
MW353.49 g/mol
LogP3.59
Rot. Bonds4

About (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol

(3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol (PubChem CID 50955400) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol
PubChem CID50955400
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name(3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol
SMILESCc1ccsc1[C@@H]1CCN(Cc2cccn2-c2cccnc2)C[C@H]1O
InChIInChI=1S/C20H23N3OS/c1-15-7-11-25-20(15)18-6-10-22(14-19(18)24)13-17-5-3-9-23(17)16-4-2-8-21-12-16/h2-5,7-9,11-12,18-19,24H,6,10,13-14H2,1H3/t18-,19-/m1/s1
InChIKeyRNXLZPBGLUXCKI-RTBURBONSA-N
XLogP3.59
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol?
The IUPAC name of (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol (CID 50955400) is (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol?
The canonical SMILES for (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol is Cc1ccsc1[C@@H]1CCN(Cc2cccn2-c2cccnc2)C[C@H]1O.
What is the InChIKey of (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol?
The InChIKey is RNXLZPBGLUXCKI-RTBURBONSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-15-7-11-25-20(15)18-6-10-22(14-19(18)24)13-17-5-3-9-23(17)16-4-2-8-21-12-16/h2-5,7-9,11-12,18-19,24H,6,10,13-14H2,1H3/t18-,19-/m1/s1.
What are the key properties of (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol?
(3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol has a molecular weight of 353.49 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol is sourced from PubChem (CID 50955400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).